ChemSpider 2D Image | 3-Fluoro-N-(2-{(2E)-2-[1-(2-furyl)ethylidene]hydrazino}-2-oxoethyl)benzamide | C15H14FN3O3

3-Fluoro-N-(2-{(2E)-2-[1-(2-furyl)ethylidene]hydrazino}-2-oxoethyl)benzamide

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID7950993
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Fluor-N-(2-{(2E)-2-[1-(2-furyl)ethyliden]hydrazino}-2-oxoethyl)benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-(2-{(2E)-2-[1-(2-furyl)ethylidene]hydrazino}-2-oxoethyl)benzamide [ACD/IUPAC Name]
3-Fluoro-N-(2-{(2E)-2-[1-(2-furyl)éthylidène]hydrazino}-2-oxoéthyl)benzamide [French] [ACD/IUPAC Name]
3-Fluoro-N-(2-{(2E)-2-[1-(2-furyl)ethylidene]hydrazino}-2-oxoethyl)benzamide (non-preferred name)
339085-77-7 [RN]
3-FLUORO-N-({N`-[(1E)-1-(FURAN-2-YL)ETHYLIDENE]HYDRAZINECARBONYL}METHYL)BENZAMIDE
3-fluoro-N-(2-{(2E)-2-[1-(furan-2-yl)ethylidene]hydrazinyl}-2-oxoethyl)benzamide (non-preferred name)
3-fluoro-N-[2-[(2E)-2-[1-(furan-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 78.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 101.60
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 101.60
Polar Surface Area: 84 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 234.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  238.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3926.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -9.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0033
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0678  (months      )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4534
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 11.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  0.0736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2956 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.265E+004
      Log Koc:  4.102 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.825 (BCF = 6.687)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+008  hours   (5.454E+006 days)
    Half-Life from Model Lake : 1.428E+009  hours   (5.95E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00502         2.46         1000       
   Water     23.9            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.81e+003 hr




                    

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